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A flexible implementation of frozen-density embedding for use in multilevel simulations
Article first published online: 6 NOV 2007
DOI: 10.1002/jcc.20861
Copyright © 2007 Wiley Periodicals, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
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How to Cite
Jacob, C. R., Neugebauer, J. and Visscher, L. (2008), A flexible implementation of frozen-density embedding for use in multilevel simulations. Journal of Computational Chemistry, 29: 1011–1018. doi: 10.1002/jcc.20861
Publication History
- Issue published online: 17 MAR 2008
- Article first published online: 6 NOV 2007
- Manuscript Accepted: 23 SEP 2007
- Manuscript Revised: 14 SEP 2007
- Manuscript Received: 9 JUL 2007
Funded by
- The Netherlands Organization for Scientific Research (NWO)
- Liebig-Stipendium of the Fonds der Chemischen Industrie
- Abstract
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Keywords:
- frozen-density embedding;
- density-functional theory;
- ADF;
- multilevel methods;
- QM/QM methods
Graphical Abstract
Abstract
A new implementation of frozen-density embedding (FDE) in the Amsterdam Density Functional (ADF) program package is presented. FDE is based on a subsystem formulation of density-functional theory (DFT), in which a large system is assembled from an arbitrary number of subsystems, which are coupled by an effective embedding potential. The new implementation allows both an optimization of all subsystems as a linear-scaling alternative to a conventional DFT treatment, the calculation of one active fragment in the presence of a frozen environment, and intermediate setups, in which individual subsystems are fully optimized, partially optimized, or completely frozen. It is shown how this flexible setup can facilitate the application of FDE in multilevel simulations. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008